N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine

C13H16F3NO2 — CID 141217429

IUPACN-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine
SMILESCOCCCC(Cc1ccc(C(F)(F)F)cc1)=NO
InChIInChI=1S/C13H16F3NO2/c1-19-8-2-3-12(17-18)9-10-4-6-11(7-5-10)13(14,15)16/h4-7,18H,2-3,8-9H2,1H3
InChIKeyADQISOFDLVPMBH-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.50
Rot. Bonds6

About N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine

N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine (PubChem CID 141217429) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine
PubChem CID141217429
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC NameN-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine
SMILESCOCCCC(Cc1ccc(C(F)(F)F)cc1)=NO
InChIInChI=1S/C13H16F3NO2/c1-19-8-2-3-12(17-18)9-10-4-6-11(7-5-10)13(14,15)16/h4-7,18H,2-3,8-9H2,1H3
InChIKeyADQISOFDLVPMBH-UHFFFAOYSA-N
XLogP3.50
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine?
The IUPAC name of N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine (CID 141217429) is N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine is COCCCC(Cc1ccc(C(F)(F)F)cc1)=NO.
What is the InChIKey of N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine?
The InChIKey is ADQISOFDLVPMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-19-8-2-3-12(17-18)9-10-4-6-11(7-5-10)13(14,15)16/h4-7,18H,2-3,8-9H2,1H3.
What are the key properties of N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine?
N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine has a molecular weight of 275.27 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ylidene]hydroxylamine is sourced from PubChem (CID 141217429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).